Biocatalytic Nitrene Transfer Enables Aziridination of Unactivated Alkenes for the Synthesis of Chiral Oxazolidinones

This repository contains molecular dynamics (MD) simulation data supporting the manuscript "Biocatalytic Nitrene Transfer Enables Aziridination of Unactivated Alkenes for the Synthesis of Chiral Oxazolidinones" by Li et al. The dataset includes: (1) AMBER topology (.prmtop), coordinate (.inpcrd), and initial PDB structures for seven simulated systems, including the apo-state of OxazS-G8 and StzS-G4, the Fe–nitrene intermediates in OxazS-G2 and OxazS-G3, substrate near-attack conformations (NACs) in OxazS-G2 and OxazS-G3, and the aziridinium intermediate in OxazS-G8. (2) Representative AMBER input files (.in) for the full MD workflow (minimization, heating, three-stage NPT equilibration, and production), provided for both unrestrained and restrained MD protocols. The distance restraint definition file (restrain.rst) used for NAC simulations is also included. (3) Representative PDB snapshots extracted from the MD trajectories, corresponding to the structures shown in the main text and Supporting Information. All simulations were performed with AMBER 24 (pmemd.cuda) using the ff19SB protein force field, GAFF2 for the substrate, MCPB.py-derived parameters for the heme cofactor, and TIP3P water. Detailed contents and system descriptions are provided in the README.txt file.